2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone

C17H17BrN2O2 — CID 57393275

IUPAC2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone
SMILESO=C(COc1ccccc1Br)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C17H17BrN2O2/c18-14-5-1-2-6-16(14)22-12-15(21)13-7-8-17(19-11-13)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyXHDLDLGVOFTIAB-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.71
Rot. Bonds5

About 2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone

2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone (PubChem CID 57393275) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone
PubChem CID57393275
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone
SMILESO=C(COc1ccccc1Br)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C17H17BrN2O2/c18-14-5-1-2-6-16(14)22-12-15(21)13-7-8-17(19-11-13)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyXHDLDLGVOFTIAB-UHFFFAOYSA-N
XLogP3.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone (CID 57393275) is 2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone is O=C(COc1ccccc1Br)c1ccc(N2CCCC2)nc1.
What is the InChIKey of 2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone?
The InChIKey is XHDLDLGVOFTIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c18-14-5-1-2-6-16(14)22-12-15(21)13-7-8-17(19-11-13)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of 2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone?
2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone has a molecular weight of 361.24 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-1-(6-pyrrolidin-1-yl-3-pyridinyl)ethanone is sourced from PubChem (CID 57393275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).